(2R)-2-[[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonyl-[3-(trimethylazaniumyl)propyl]amino]propanoate

C35H40ClF3N4O5S2 — CID 53251448

About (2R)-2-[[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonyl-[3-(trimethylazaniumyl)propyl]amino]propanoate

(2R)-2-[[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonyl-[3-(trimethylazaniumyl)propyl]amino]propanoate (PubChem CID 53251448) has the molecular formula C35H40ClF3N4O5S2 and a molecular weight of 753.31 g/mol. Its IUPAC name is (2R)-2-[[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonyl-[3-(trimethylazaniumyl)propyl]amino]propanoate.

Molecular Properties

• Compound Name: (2R)-2-[[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonyl-[3-(trimethylazaniumyl)propyl]amino]propanoate
• PubChem CID: 53251448
• Molecular Formula: C35H40ClF3N4O5S2
• Molecular Weight: 753.31 g/mol
• Exact Mass: 752.21
• IUPAC Name: (2R)-2-[[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonyl-[3-(trimethylazaniumyl)propyl]amino]propanoate
• SMILES: COc1cc(C(C)(C)c2cnc(SCc3c(F)cc(S(=O)(=O)N(CCC[N+](C)(C)C)[C@H](C)C(=O)[O-])cc3F)n2-c2ccc(F)cc2)ccc1Cl
• InChI: InChI=1S/C35H40ClF3N4O5S2/c1-22(33(44)45)41(15-8-16-43(4,5)6)50(46,47)26-18-29(38)27(30(39)19-26)21-49-34-40-20-32(42(34)25-12-10-24(37)11-13-25)35(2,3)23-9-14-28(36)31(17-23)48-7/h9-14,17-20,22H,8,15-16,21H2,1-7H3/t22-/m1/s1
• InChIKey: BIWVZSXGYJRCQK-JOCHJYFZSA-N
• XLogP: 5.80
• TPSA: 104.56 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.31
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonyl-[3-(trimethylazaniumyl)propyl]amino]propanoate?

The IUPAC name of (2R)-2-[[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonyl-[3-(trimethylazaniumyl)propyl]amino]propanoate (CID 53251448) is (2R)-2-[[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonyl-[3-(trimethylazaniumyl)propyl]amino]propanoate.

What is the SMILES notation for (2R)-2-[[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonyl-[3-(trimethylazaniumyl)propyl]amino]propanoate?

The canonical SMILES for (2R)-2-[[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonyl-[3-(trimethylazaniumyl)propyl]amino]propanoate is COc1cc(C(C)(C)c2cnc(SCc3c(F)cc(S(=O)(=O)N(CCC[N+](C)(C)C)[C@H](C)C(=O)[O-])cc3F)n2-c2ccc(F)cc2)ccc1Cl.

What is the InChIKey of (2R)-2-[[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonyl-[3-(trimethylazaniumyl)propyl]amino]propanoate?

The InChIKey is BIWVZSXGYJRCQK-JOCHJYFZSA-N. The full InChI is InChI=1S/C35H40ClF3N4O5S2/c1-22(33(44)45)41(15-8-16-43(4,5)6)50(46,47)26-18-29(38)27(30(39)19-26)21-49-34-40-20-32(42(34)25-12-10-24(37)11-13-25)35(2,3)23-9-14-28(36)31(17-23)48-7/h9-14,17-20,22H,8,15-16,21H2,1-7H3/t22-/m1/s1.

What are the key properties of (2R)-2-[[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonyl-[3-(trimethylazaniumyl)propyl]amino]propanoate?

(2R)-2-[[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonyl-[3-(trimethylazaniumyl)propyl]amino]propanoate has a molecular weight of 753.31 g/mol, XLogP of 5.80, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[4-[[5-[2-(4-chloro-3-methoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-3,5-difluorophenyl]sulfonyl-[3-(trimethylazaniumyl)propyl]amino]propanoate is sourced from PubChem (CID 53251448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).